Continuum percolation and the liquid-solid coexistence line of simple fluids

Pugnaloni, Luis A.; Valluzzi, Marcos G.; Vericat, Fernando

Continuum percolation and the liquid-solid coexistence line of simple fluids

Authors

Pugnaloni, Luis A.

Valluzzi, Marcos G.

Vericat, Fernando

Description

We compare the percolation loci for chemical clusters with the liquid-solid transition in the temperature-density phase diagram. Chemical clusters are defined as sets of particles connected through particle-particle bonds that last for a given time tau. By using molecular dynamics simulations of a Lennard-Jones system we obtain the percolation loci at different values of tau as the lines in the temperature-density plane at which the system presents a spanning cluster in 50 percent of the configurations. We find that the percolation loci for chemical clusters shifts rapidly towards high densities as tau is increased. For moderate values of tau this line coincides with the low-density branch of the liquid-solid coexistence curve. This implies that no stable chemical clusters can be found in the fluid phase. In contrast, the percolation loci for physical clusters -sets of particles that remain close together at every instant for a given period tau- tends to a limiting line, as tau tends to infinity, which is far from the liquid-solid transition line.
9 pages, 2 figures